2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid

C8H12N2O4S — CID 88827678

IUPAC2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid
SMILESCC(O)Nc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H12N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-5,10-11H,9H2,1H3,(H,12,13,14)
InChIKeySPWHYMVTYHBWEY-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.27
Rot. Bonds3

About 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid

2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid (PubChem CID 88827678) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid
PubChem CID88827678
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid
SMILESCC(O)Nc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H12N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-5,10-11H,9H2,1H3,(H,12,13,14)
InChIKeySPWHYMVTYHBWEY-UHFFFAOYSA-N
XLogP0.27
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54080223
2-amino-4-(1-methoxypropan-2-ylamino)benzenesulfonamide
CID 79466776
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
CID 79467002
ethyl 2-(3-amino-4-sulfamoylanilino)propanoate
CID 79466894
1-[4-(4-aminophenyl)sulfonylanilino]ethanol
CID 23067525
2-amino-N-methyl-4-(4-methylhexan-2-ylamino)benzenesulfonamide
CID 80645953
2-amino-4-[1-(3-chlorophenyl)ethylamino]benzenesulfonamide
CID 79466950
2-amino-N-methyl-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 80645869
2-amino-4-(1-pyridin-4-ylethylamino)benzenesulfonamide
CID 79467494
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid?
The IUPAC name of 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid (CID 88827678) is 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid is CC(O)Nc1ccc(S(=O)(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid?
The InChIKey is SPWHYMVTYHBWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-5,10-11H,9H2,1H3,(H,12,13,14).
What are the key properties of 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid?
2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid is sourced from PubChem (CID 88827678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).